BioLiP

PDB

BioLiP

PDB CCD ID:

ZER

Number of entries in BioLiP:

Chemical formula:

C18 H22 O5

InChI:

InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1

InChIKey:

MBMQEIFVQACCCH-QBODLPLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)O1)O)O
ACDLabs 12.01	O=C1OC(CCCC(=O)CCCC=Cc2cc(O)cc(O)c12)C
OpenEye OEToolkits 1.7.6	C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O
CACTVS 3.385	C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
CACTVS 3.385	C[CH]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1

Name:

(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione;
Zearalenone

ChEMBL:

CHEMBL454173

ZINC:

ZINC000003881412

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).